9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

C27H26NO4S+ — CID 75076046

IUPAC9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC1c2ccccc2-c2ccccc21)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2
InChIInChI=1S/C27H26NO4S/c29-23(25-10-5-15-33-25)16-28-13-11-18(12-14-28)24(17-28)31-27(30)32-26-21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-10,15,18,24,26H,11-14,16-17H2/q+1
InChIKeySKAZDQOWBQBVDI-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.46
Rot. Bonds5

About 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (PubChem CID 75076046) has the molecular formula C27H26NO4S+ and a molecular weight of 460.58 g/mol. Its IUPAC name is 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.

Molecular Properties

Compound Name9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
PubChem CID75076046
Molecular FormulaC27H26NO4S+
Molecular Weight460.58 g/mol
Exact Mass460.16
IUPAC Name9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC1c2ccccc2-c2ccccc21)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2
InChIInChI=1S/C27H26NO4S/c29-23(25-10-5-15-33-25)16-28-13-11-18(12-14-28)24(17-28)31-27(30)32-26-21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-10,15,18,24,26H,11-14,16-17H2/q+1
InChIKeySKAZDQOWBQBVDI-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The IUPAC name of 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (CID 75076046) is 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.
What is the SMILES notation for 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The canonical SMILES for 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is O=C(OC1c2ccccc2-c2ccccc21)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.
What is the InChIKey of 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The InChIKey is SKAZDQOWBQBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO4S/c29-23(25-10-5-15-33-25)16-28-13-11-18(12-14-28)24(17-28)31-27(30)32-26-21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-10,15,18,24,26H,11-14,16-17H2/q+1.
What are the key properties of 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate has a molecular weight of 460.58 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is sourced from PubChem (CID 75076046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).